N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide hydrochloride

• ChemBase ID: 258480
• Molecular Formular: C14H20ClFN2O
• Molecular Mass: 286.7728032
• Monoisotopic Mass: 286.12481917
• SMILES: C(=O)(NCCc1c(F)cccc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)NCCc1ccccc1F.Cl
• InChI: InChI=1S/C14H19FN2O.ClH/c15-13-4-2-1-3-11(13)7-10-17-14(18)12-5-8-16-9-6-12;/h1-4,12,16H,5-10H2,(H,17,18);1H
• InChIKey: NINGQARZWLSURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide hydrochloride
• Synonyms: N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD11795705
• PubChem SID: 164314390
• PubChem CID: 42933702

CALCULATED PROPERTIES

• Acid pKa: 15.104544
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7731701
• LogD (pH = 7.4): -1.1887416
• Log P: 1.452802
• Molar Refractivity: 69.3782 cm^3
• Polarizability: 26.721718 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.774

Product Information

• Purity: 95%